ID: ALA4455644

Max Phase: Preclinical

Molecular Formula: C64H93N16O12P

Molecular Weight: 1309.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CC(CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C64H93N16O12P/c1-40(2)29-45(37-93(91,92)55(67)26-25-42-17-7-4-8-18-42)58(84)75-49(24-14-16-28-66)59(85)78-53(33-47-35-70-39-72-47)63(89)79-52(32-46-34-69-38-71-46)60(86)73-41(3)57(83)76-50(30-43-19-9-5-10-20-43)62(88)80-54(36-81)64(90)77-51(31-44-21-11-6-12-22-44)61(87)74-48(56(68)82)23-13-15-27-65/h4-12,17-22,34-35,38-41,45,48-55,81H,13-16,23-33,36-37,65-67H2,1-3H3,(H2,68,82)(H,69,71)(H,70,72)(H,73,86)(H,74,87)(H,75,84)(H,76,83)(H,77,90)(H,78,85)(H,79,89)(H,80,88)(H,91,92)/t41-,45?,48-,49-,50-,51-,52-,53-,54-,55+/m0/s1

Standard InChI Key:  WSUGMHGUPRXCOO-IPVRKSKUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1309.52

Molecular Weight (Monoisotopic): 1308.6896

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Talma M, Maślanka M, Mucha A..  (2019)  Recent developments in the synthesis and applications of phosphinic peptide analogs.,  29  (9): [PMID:30846252] [10.1016/j.bmcl.2019.02.034]

Source

Source(1):

• Scientific Literature